CID 3021706

Cor 3447

Structural Information

Molecular Formula
C28H31N3O4
SMILES
COC1=C(C2=C(C=C1)C(OC2=O)NC3=CC=CC=C3CCN4CCN(CC4)C5=CC=CC=C5)OC
InChI
InChI=1S/C28H31N3O4/c1-33-24-13-12-22-25(26(24)34-2)28(32)35-27(22)29-23-11-7-6-8-20(23)14-15-30-16-18-31(19-17-30)21-9-4-3-5-10-21/h3-13,27,29H,14-19H2,1-2H3
InChIKey
WPGSHBSXOSQROA-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

473.23145 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.23873 216.7
[M+Na]+ 496.22067 220.8
[M-H]- 472.22417 227.2
[M+NH4]+ 491.26527 221.9
[M+K]+ 512.19461 215.9
[M+H-H2O]+ 456.22871 203.8
[M+HCOO]- 518.22965 231.4
[M+CH3COO]- 532.24530 223.4
[M+Na-2H]- 494.20612 214.8
[M]+ 473.23090 216.8
[M]- 473.23200 216.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe